material

Si3Ru2

ID:

mp-20191

DOI:

10.17188/1195331


Tags: Ruthenium silicide (2/3) - HT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.616 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.78 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Si3Ru2
Band Gap
0.377 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4c2 [116]
Hall
P 4 2c
Point Group
42m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 0 0> <0 0 1> 0.006 157.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.021 282.6
InP (mp-20351) <1 0 0> <0 0 1> 0.023 282.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.026 157.0
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.033 250.3
Mg (mp-153) <1 0 1> <1 1 0> 0.035 283.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.037 157.0
Mg (mp-153) <1 0 0> <0 0 1> 0.059 251.2
Ag (mp-124) <1 0 0> <0 0 1> 0.061 157.0
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.061 177.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.066 188.4
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.073 309.8
BN (mp-984) <0 0 1> <0 0 1> 0.075 219.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.083 157.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.084 62.8
C (mp-48) <0 0 1> <1 0 1> 0.097 295.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.099 232.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.101 62.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.118 250.3
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.126 295.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.129 282.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.139 295.4
GaN (mp-804) <1 1 0> <1 0 1> 0.145 59.1
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.151 309.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.153 157.0
SiC (mp-7631) <1 0 0> <1 1 1> 0.161 232.3
SiC (mp-11714) <1 0 0> <1 1 1> 0.166 154.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.169 31.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.172 251.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.189 62.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.200 150.2
AlN (mp-661) <0 0 1> <0 0 1> 0.201 314.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.208 94.2
CdS (mp-672) <1 1 0> <1 0 1> 0.209 295.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.214 283.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.223 157.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.225 177.3
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.260 283.2
MgO (mp-1265) <1 1 1> <1 1 0> 0.266 283.2
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.267 118.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.283 62.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.283 219.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.287 157.0
BN (mp-984) <1 1 1> <1 1 1> 0.294 309.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.294 232.3
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.295 250.3
GaN (mp-804) <1 0 1> <1 1 0> 0.296 283.2
GaN (mp-804) <1 0 0> <0 0 1> 0.299 251.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.311 282.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.316 295.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
341 145 131 0 0 0
145 341 131 0 0 0
131 131 320 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.2 -1.1 0 0 0
-1.2 3.9 -1.1 0 0 0
-1.1 -1.1 4 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 9.2
Shear Modulus GV
98 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si Ru_pv
Final Energy/Atom
-7.5776 eV
Corrected Energy
-151.5519 eV
-151.5519 eV = -151.5519 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95587

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)